4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide

C20H32N4O3 — CID 111188971

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H32N4O3/c1-16(2)25-12-4-7-22-20(21-3)24-10-8-23(9-11-24)14-17-5-6-18-19(13-17)27-15-26-18/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,21,22)
InChIKeyDDKMPLSUQRMUCF-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.92
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide

4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide (PubChem CID 111188971) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
PubChem CID111188971
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H32N4O3/c1-16(2)25-12-4-7-22-20(21-3)24-10-8-23(9-11-24)14-17-5-6-18-19(13-17)27-15-26-18/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,21,22)
InChIKeyDDKMPLSUQRMUCF-UHFFFAOYSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189051
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111188803
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189088
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188805
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188867
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189010
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
4-(1,3-benzodioxol-5-ylmethyl)-N-(isoquinolin-1-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111188795

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide (CID 111188971) is 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide is C/N=C(\NCCCOC(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide?
The InChIKey is DDKMPLSUQRMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-16(2)25-12-4-7-22-20(21-3)24-10-8-23(9-11-24)14-17-5-6-18-19(13-17)27-15-26-18/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide?
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide has a molecular weight of 376.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).